CID 60136487

1-(2,2-difluoroethyl)-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula
C6H6F2N2O
SMILES
C1=CN(N=C1C=O)CC(F)F
InChI
InChI=1S/C6H6F2N2O/c7-6(8)3-10-2-1-5(4-11)9-10/h1-2,4,6H,3H2
InChIKey
YJKKBCOSEHRBQO-UHFFFAOYSA-N
Compound name
1-(2,2-difluoroethyl)pyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

160.04482 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05210 127.1
[M+Na]+ 183.03404 136.7
[M-H]- 159.03754 125.8
[M+NH4]+ 178.07864 147.1
[M+K]+ 199.00798 135.2
[M+H-H2O]+ 143.04208 118.6
[M+HCOO]- 205.04302 148.1
[M+CH3COO]- 219.05867 176.3
[M+Na-2H]- 181.01949 131.5
[M]+ 160.04427 125.9
[M]- 160.04537 125.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe